4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

C18H23F3N2O5S — CID 118434319

IUPAC4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC(C)C(=O)NNC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H23F3N2O5S/c1-11(2)15(24)22-23-16(25)14-10-17(3,7-8-28-14)29(26,27)13-6-4-5-12(9-13)18(19,20)21/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyABPNSCZOYZNDJT-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.22
Rot. Bonds4

About 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118434319) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound Name4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118434319
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC(C)C(=O)NNC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H23F3N2O5S/c1-11(2)15(24)22-23-16(25)14-10-17(3,7-8-28-14)29(26,27)13-6-4-5-12(9-13)18(19,20)21/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyABPNSCZOYZNDJT-UHFFFAOYSA-N
XLogP2.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434219
N'-(2,2-difluoroacetyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbohydrazide
CID 118434221
4-ethyl-4-(3-(trifluoromethyl)phenylsulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434300
4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbohydrazide
CID 118434353
4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118434381
N'-(cyclopropanecarbonyl)-4-methyl-4-((3-(trifluoromethyl)-phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbohydrazide
CID 118434383
4-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118434409
4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118448419
N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118456564
4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 142734754
2-[3-(Trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 150343383
2-[3-(Trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 151165772

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118434319) is 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CC(C)C(=O)NNC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is ABPNSCZOYZNDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5S/c1-11(2)15(24)22-23-16(25)14-10-17(3,7-8-28-14)29(26,27)13-6-4-5-12(9-13)18(19,20)21/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 436.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118434319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).